24982893
  -OEChem-04182419093D

 59 62  0     0  0  0  0  0  0999 V2000
   -1.0319    2.8586   -1.8430 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078   -3.7771   -2.6396 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894    4.0839   -1.9800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1190    2.4257   -2.8790 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0115    1.9791    0.8695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1064    1.5754   -1.4779 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6387   -0.5078   -0.3133 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8302    0.1655    1.7528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593    0.2750   -1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1836    1.9019   -0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5030   -0.8374   -1.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2491    0.8091   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4228   -1.5650    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317    2.9468   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257    2.1871   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437   -2.5677    0.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7834   -1.6160   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784    3.7758    0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7365    2.2563    1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323    3.8451    1.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6251   -3.6211    1.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5648   -2.6694    0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898    3.0853    2.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9416    1.4621    1.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9857   -3.6721    1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924   -0.6988    1.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903   -1.5211    0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492   -0.4022    2.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077   -2.7790    0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1491   -1.0250   -0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9840   -3.5410   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4253   -1.7870   -1.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8428   -3.0449   -1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6704    0.0435   -1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0242    0.3115   -0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7667    1.9751    0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6576    2.8550   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0170   -1.7745   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8700   -0.9707   -2.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7635    0.8218   -1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9857    1.0332    0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3830    1.5355   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884   -2.5385    1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2645   -0.8609   -0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788    4.3739    0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2162    4.4895    2.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1750   -4.4002    2.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6236   -2.7112    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352    3.1460    3.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5941   -4.4923    1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8603   -0.0684    2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8374   -1.3383    2.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213   -0.7450    3.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156    0.2971    2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253   -1.2550    1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394   -3.1785    1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6141   -0.0491   -0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5311   -4.5208   -0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0946   -1.4017   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2 33  1  0  0  0  0
  5 24  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 24  1  0  0  0  0
  8 26  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 42  1  0  0  0  0
 16 21  1  0  0  0  0
 16 43  1  0  0  0  0
 17 22  2  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 23  2  0  0  0  0
 20 46  1  0  0  0  0
 21 25  2  0  0  0  0
 21 47  1  0  0  0  0
 22 25  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 27  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 31  1  0  0  0  0
 29 56  1  0  0  0  0
 30 32  2  0  0  0  0
 30 57  1  0  0  0  0
 31 33  2  0  0  0  0
 31 58  1  0  0  0  0
 32 33  1  0  0  0  0
 32 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24982893

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
135
151
40
165
166
7
96
167
30
100
32
86
15
35
104
56
136
51
87
65
120
116
156
141
147
12
103
109
49
126
78
38
137
99
77
33
20
47
150
148
164
25
71
29
57
45
138
106
102
17
76
144
73
127
90
28
83
128
48
105
125
145
146
52
155
34
93
142
123
37
124
118
80
140
152
113
21
85
84
168
46
24
134
89
63
81
95
130
119
158
74
129
157
61
98
59
154
60
160
27
92
107
75
143
72
111
132
18
97
163
8
69
26
108
41
131
121
14
162
110
11
55
133
43
153
2
115
91
122
139
159
22
114
68
70
5
10
161
66
112
58
67
23
94
31
39
82
42
88
9
13
62
149
53
44
6
54
36
79
101
19
50
64
3
16
4
117

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 1.45
10 0.36
11 0.37
12 0.37
13 0.1
14 -0.01
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.09
2 -0.19
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.54
25 -0.15
26 0.44
27 -0.14
28 0.3
29 -0.15
3 -0.65
30 -0.15
31 -0.15
32 -0.15
33 0.19
4 -0.65
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.57
50 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.85
7 -0.84
8 -0.66
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 cation
6 13 16 17 21 22 25 rings
6 14 15 18 19 20 23 rings
6 27 29 30 31 32 33 rings
6 6 7 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
017D356D00000001

> <PUBCHEM_MMFF94_ENERGY>
95.0506

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.615

> <PUBCHEM_SHAPE_FINGERPRINT>
10169797 241 18201990011905217202
11387372 6 17841728308912009625
11513181 2 17685500140615191387
117089 54 18342748398584775326
12422481 6 15195019193011764995
12623949 98 18266457787995748499
12633257 1 17057808696688383013
13135754 10 17987805081440084744
13383661 66 18411708694311077258
1361 87 18126285238369656158
13785724 45 18334862766394947389
14251757 5 18192994811817896762
14363568 33 18200589319499581088
14681488 357 18336266842174535267
15320294 125 16740823556774772867
17909252 39 18342177765604203128
1979834 28 17976251662769219171
20587220 46 17758971702643534963
20771845 140 17831296473227157180
20775530 9 18337377327179423635
21315759 227 18266161852386333216
21716022 299 18042989728878327237
21796203 349 16916779661984803642
22440779 20 18189069624232487609
22849339 104 17972308530346216677
22889206 1 17481696877668236721
23466295 7 18195810661202126336
23559900 14 18116150155476526343
255183 313 17402583725957384472
3737641 26 18341327872737974576
3886686 26 18340778044595055329
4144715 1 18336832004711178851
437795 150 17484823519671293862
437815 12 18342735200561088011
4394409 98 16170297818315238942
4435113 14 18057611970965501150
46194498 28 18409164446290293346
5047190 19 17910970045915771430
57816373 69 18270682099355117703
5912855 24 18130235869680048360
6695519 79 16842154785404847810
6823239 73 18335692853870080163
86090 222 17968652856184780155
9980921 177 18058191504853172123

> <PUBCHEM_SHAPE_MULTIPOLES>
643.15
13.93
6.56
2.34
7.66
0.9
0.51
-21.89
-0.03
0.04
0.49
-1.76
0.78
5.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
1369.202

> <PUBCHEM_SHAPE_VOLUME>
361.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$